scholarly journals Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers

Polymers ◽  
2017 ◽  
Vol 9 (12) ◽  
pp. 88 ◽  
Author(s):  
Abelardo Ramírez-Hernández ◽  
Su-Mi Hur ◽  
Julio Armas-Pérez ◽  
Monica Cruz ◽  
Juan de Pablo
Keyword(s):  
Liquid Crystalline ◽  
Mean Field ◽  
Liquid Crystalline Polymers ◽  
Coarse Grained ◽  
Crystalline Polymers ◽  
Coarse Grained Simulations

Dynamic Mean-Field Model for the Mesoscale Morphologies of Liquid Crystalline Polymers

2001 ◽  
Vol 34 (23) ◽  
pp. 8378-8379 ◽  
Author(s):  
M. Hamm ◽  
G. Goldbeck-Wood ◽  
A. V. Zvelindovsky ◽  
G. J. A. Sevink ◽  
J. G. E. M. Fraaije
Keyword(s):  
Liquid Crystalline ◽  
Field Model ◽  
Mean Field ◽  
Liquid Crystalline Polymers ◽  
Mean Field Model ◽  
Crystalline Polymers

Structure-property relations of liquid crystalline polymers

1987 ◽  
Vol 45 ◽  
pp. 460-463
Author(s):  
Linda C. Sawyer
Keyword(s):  
Solid State ◽  
Liquid Crystalline ◽  
Structural Model ◽  
Crystalline Polymer ◽  
Liquid Crystalline Polymers ◽  
Mechanical Anisotropy ◽  
Structure Property ◽  
Preparation Methods ◽  
Crystalline Polymers ◽  
Extended Chain

Recent liquid crystalline polymer (LCP) research has sought to define structure-property relationships of these complex new materials. The two major types of LCPs, thermotropic and lyotropic LCPs, both exhibit effects of process history on the microstructure frozen into the solid state. The high mechanical anisotropy of the molecules favors formation of complex structures. Microscopy has been used to develop an understanding of these microstructures and to describe them in a fundamental structural model. Preparation methods used include microtomy, etching, fracture and sonication for study by optical and electron microscopy techniques, which have been described for polymers. The model accounts for the macrostructures and microstructures observed in highly oriented fibers and films.Rod-like liquid crystalline polymers produce oriented materials because they have extended chain structures in the solid state. These polymers have found application as high modulus fibers and films with unique properties due to the formation of ordered solutions (lyotropic) or melts (thermotropic) which transform easily into highly oriented, extended chain structures in the solid state.

Factors affecting microstructural scale in liquid crystalline polymers

1990 ◽  
Vol 48 (4) ◽  
pp. 220-221
Author(s):  
Christine M. Dannels ◽  
Christopher Viney
Keyword(s):  
Liquid Crystalline ◽  
Liquid Crystalline Polymers ◽  
Factors Affecting ◽  
Crystalline Polymers ◽  
Thermal Expansion Coefficients ◽  
Low Thermal Expansion ◽  
Lower Viscosity ◽  
Fine Microstructure ◽  
Planar Orientation ◽  
Strength And Stiffness

Processing polymers from the liquid crystalline state offers several advantages compared to processing from conventional fluids. These include: better axial strength and stiffness in fibers, better planar orientation in films, lower viscosity during processing, low solidification shrinkage of injection moldings (thermotropic processing), and low thermal expansion coefficients. However, the compressive strength of the solid is disappointing. Previous efforts to improve this property have focussed on synthesizing stiffer molecules. The effect of microstructural scale has been overlooked, even though its relevance to the mechanical and physical properties of more traditional materials is well established. By analogy with the behavior of metals and ceramics, one would expect a fine microstructure (i..e. a high density of orientational defects) to be desirable.Also, because much microstructural detail in liquid crystalline polymers occurs on a scale close to the wavelength of light, light is scattered on passing through these materials.

Grand-Reaction Method for Simulations of Ionization Equilibria and Ion Partitioning in a Broad Range of pH and Ionic Strength

2019 ◽  
Author(s):  
Jonas Landsgesell ◽  
Oleg Rud ◽  
Pascal Hebbeker ◽  
Raju Lunkad ◽  
Peter Košovan ◽  
...  
Keyword(s):  
Mean Field ◽  
Coarse Grained ◽  
Reactive System ◽  
Acid Base ◽  
Buffer Solution ◽  
Reaction Method ◽  
Ionization Equilibria ◽  
Coarse Grained Simulations ◽  
Ph Range ◽  
Weak Polyelectrolytes

We introduce the grand-reaction method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt. It can be viewed as an extension of the constant-pH method and the reaction ensemble, combining explicit simulations of reactions within the system, and grand-canonical exchange of particles with the reservoir. Unlike the previously introduced methods, the grand-reaction method is applicable to acid-base equilibria in the whole pH range because it avoids known artifacts. However, the method is more general, and can be used for simulations of any reactive system coupled to a reservoir of a known composition. To demonstrate the advantages of the grand-reaction method, we simulated a model system: A solution of weak polyelectrolytes in equilibrium with a buffer solution. By carefully accounting for the exchange of all constituents, the method ensures that all chemical potentials are equal in the system and in the multi-component reservoir. Thus, the grand-reaction method is able to predict non-monotonic swelling of weak polyelectrolytes as a function of pH, that has been known from mean-field predictions and from experiments but has never been observed in coarse-grained simulations. Finally, we outline possible extensions and further generalizations of the method, and provide a set of guidelines to enable safe usage of the method by a broad community of users.<br><br>

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